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BioLiP

PDB CCD ID: UP9
Number of entries in BioLiP: 1
Chemical formula: C28 H38 F N7 O3
InChI: InChI=1S/C28H38FN7O3/c1-32-8-11-34(12-9-32)27(38)17-5-6-19-22(14-17)31-24-20(26(30)37)15-21(29)25(23(19)24)35-7-3-4-18(16-35)36-13-10-33(2)28(36)39/h15,17-18,31H,3-14,16H2,1-2H3,(H2,30,37)/t17-,18-/m0/s1
InChIKey: HAKSZOOIIKBVPT-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)[C@H]2CCc3c(C2)[nH]c4c(cc(F)c(N5CCC[C@H](C5)N6CCN(C)C6=O)c34)C(N)=O
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C(=O)[C@H]2CCc3c([nH]c4c3c(c(cc4C(=O)N)F)N5CCC[C@H](C5)N6CCN(C6=O)C)C2
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C(=O)C2CCc3c([nH]c4c3c(c(cc4C(=O)N)F)N5CCCC(C5)N6CCN(C6=O)C)C2
ACDLabs 12.01O=C(N1CCN(C)CC1)C1Cc2[NH]c3c(cc(F)c(N4CCCC(C4)N4CCN(C)C4=O)c3c2CC1)C(N)=O
CACTVS 3.385CN1CCN(CC1)C(=O)[CH]2CCc3c(C2)[nH]c4c(cc(F)c(N5CCC[CH](C5)N6CCN(C)C6=O)c34)C(N)=O
Name:(2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).
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